N-(3-fluorophenyl)-9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 353425
• Molecular Formular: C22H25FN4O2
• Molecular Mass: 396.4579032
• Monoisotopic Mass: 396.19615428
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Nc1cc(F)ccc1)CCC2)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H25FN4O2/c23-18-3-1-4-19(13-18)25-21(29)26-12-2-8-22(15-26)9-5-20(28)27(16-22)14-17-6-10-24-11-7-17/h1,3-4,6-7,10-11,13H,2,5,8-9,12,14-16H2,(H,25,29)
• InChIKey: BISIMZKBLUGHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: N-(3-fluorophenyl)-9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• Synonyms: N-(3-fluorophenyl)-9-oxo-8-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.872872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9051123
• LogD (pH = 7.4): 2.0130951
• Log P: 2.0147161
• Molar Refractivity: 109.0713 cm^3
• Polarizability: 41.041973 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -2.31
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3